ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide

C24H30N2O2S — CID 142876469

IUPACethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC.Cc1cc(CNCCc2cccs2)ccc1OC1=CC=C(C(N)=O)CC=C1
InChIInChI=1S/C22H24N2O2S.C2H6/c1-16-14-17(15-24-12-11-20-6-3-13-27-20)7-10-21(16)26-19-5-2-4-18(8-9-19)22(23)25;1-2/h2-3,5-10,13-14,24H,4,11-12,15H2,1H3,(H2,23,25);1-2H3
InChIKeyPDTLKJJRPUSTPT-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.05
Rot. Bonds8

About ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide

ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 142876469) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID142876469
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Nameethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC.Cc1cc(CNCCc2cccs2)ccc1OC1=CC=C(C(N)=O)CC=C1
InChIInChI=1S/C22H24N2O2S.C2H6/c1-16-14-17(15-24-12-11-20-6-3-13-27-20)7-10-21(16)26-19-5-2-4-18(8-9-19)22(23)25;1-2/h2-3,5-10,13-14,24H,4,11-12,15H2,1H3,(H2,23,25);1-2H3
InChIKeyPDTLKJJRPUSTPT-UHFFFAOYSA-N
XLogP5.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-fluoro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730219
6-[2-chloro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 68746402
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
N-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-ylacetamide
CID 110779769
[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90867510
3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 50969709
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8952411
1-(3-methoxy-4-methylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 54883860
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 112722085
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-thiophen-2-ylethanamine
CID 60657975
2-(3,4-dimethoxyphenyl)-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715931

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide (CID 142876469) is ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide is CC.Cc1cc(CNCCc2cccs2)ccc1OC1=CC=C(C(N)=O)CC=C1.
What is the InChIKey of ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is PDTLKJJRPUSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S.C2H6/c1-16-14-17(15-24-12-11-20-6-3-13-27-20)7-10-21(16)26-19-5-2-4-18(8-9-19)22(23)25;1-2/h2-3,5-10,13-14,24H,4,11-12,15H2,1H3,(H2,23,25);1-2H3.
What are the key properties of ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide?
ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-methyl-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 142876469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).